CID 3047521

63680-68-2

Structural Information

Molecular Formula
C23H18N2O6S2
SMILES
C1=CC=C(C=C1)SC2=CC=C(C=C2)C(C(=O)NC3=CC(=C4C=CC=NC4=C3O)S(=O)(=O)O)O
InChI
InChI=1S/C23H18N2O6S2/c26-21(14-8-10-16(11-9-14)32-15-5-2-1-3-6-15)23(28)25-18-13-19(33(29,30)31)17-7-4-12-24-20(17)22(18)27/h1-13,21,26-27H,(H,25,28)(H,29,30,31)
InChIKey
BSCOSKHXKZXIRN-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[[2-hydroxy-2-(4-phenylsulfanylphenyl)acetyl]amino]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.06064 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.06792 204.3
[M+Na]+ 505.04986 209.3
[M-H]- 481.05336 208.5
[M+NH4]+ 500.09446 208.7
[M+K]+ 521.02380 202.4
[M+H-H2O]+ 465.05790 195.9
[M+HCOO]- 527.05884 209.7
[M+CH3COO]- 541.07449 228.6
[M+Na-2H]- 503.03531 208.6
[M]+ 482.06009 206.3
[M]- 482.06119 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.